tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate

C27H36N4O3 — CID 118300932

IUPACtert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCN(C)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)34-26(33)30-16-14-23(15-17-30)31(22-11-12-22)25(32)20-8-6-19(7-9-20)21-10-13-24(28-18-21)29(4)5/h6-10,13,18,22-23H,11-12,14-17H2,1-5H3
InChIKeySJKJERDSUJUKME-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 118300932) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID118300932
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCN(C)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)34-26(33)30-16-14-23(15-17-30)31(22-11-12-22)25(32)20-8-6-19(7-9-20)21-10-13-24(28-18-21)29(4)5/h6-10,13,18,22-23H,11-12,14-17H2,1-5H3
InChIKeySJKJERDSUJUKME-UHFFFAOYSA-N
XLogP4.82
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate (CID 118300932) is tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate is CN(C)c1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is SJKJERDSUJUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-27(2,3)34-26(33)30-16-14-23(15-17-30)31(22-11-12-22)25(32)20-8-6-19(7-9-20)21-10-13-24(28-18-21)29(4)5/h6-10,13,18,22-23H,11-12,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118300932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).